diff --git a/actions/ost-compare-structures-new b/actions/ost-compare-structures-new index f7c3d5b6100702395761c45446d8f9e762d06cb8..dfee848f050aa07619ee89c9425f815c00a7606f 100644 --- a/actions/ost-compare-structures-new +++ b/actions/ost-compare-structures-new @@ -16,12 +16,14 @@ Loads the structures and performs basic cleanup: The cleaned structures are optionally dumped using -d/--dump-structures Output is written in JSON format (default: out.json). In case of no additional -options, this is a dictionary with four keys: +options, this is a dictionary with five keys: * "chain_mapping": A dictionary with reference chain names as keys and the mapped model chain names as values. * "aln": Pairwise sequence alignment for each pair of mapped chains in fasta format. + * "chem_groups": Groups of polypeptides/polynucleotides that are considered + chemically equivalent. You can derive stoichiometry from this. * "inconsistent_residues": List of strings that represent name mismatches of aligned residues in form <trg_cname>.<trg_rname><trg_rnum>-<mdl_cname>.<mdl_rname><mdl_rnum>. @@ -459,6 +461,7 @@ def _Process(model, reference, args): out["chain_mapping"] = scorer.mapping.GetFlatMapping() out["aln"] = [_AlnToFastaStr(aln) for aln in scorer.aln] out["inconsistent_residues"] = ir + out["chem_groups"] = scorer.chain_mapper.chem_groups if args.lddt: out["lddt"] = scorer.lddt